9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole

C39H22N2S — CID 169276093

IUPAC9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
SMILESc1cc2ccc3cccc4c(-c5cccc6c5sc5cc(-n7c8ccccc8c8cccnc87)ccc56)cc(c1)c2c34
InChIInChI=1S/C39H22N2S/c1-2-15-34-27(10-1)32-14-6-20-40-39(32)41(34)26-18-19-28-30-12-5-13-31(38(30)42-35(28)22-26)33-21-25-9-3-7-23-16-17-24-8-4-11-29(33)37(24)36(23)25/h1-22H
InChIKeyXANROOLBOCXPMP-UHFFFAOYSA-N
MW550.69 g/mol
LogP11.11
Rot. Bonds2

About 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole

9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole (PubChem CID 169276093) has the molecular formula C39H22N2S and a molecular weight of 550.69 g/mol. Its IUPAC name is 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole.

Molecular Properties

Compound Name9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
PubChem CID169276093
Molecular FormulaC39H22N2S
Molecular Weight550.69 g/mol
Exact Mass550.15
IUPAC Name9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
SMILESc1cc2ccc3cccc4c(-c5cccc6c5sc5cc(-n7c8ccccc8c8cccnc87)ccc56)cc(c1)c2c34
InChIInChI=1S/C39H22N2S/c1-2-15-34-27(10-1)32-14-6-20-40-39(32)41(34)26-18-19-28-30-12-5-13-31(38(30)42-35(28)22-26)33-21-25-9-3-7-23-16-17-24-8-4-11-29(33)37(24)36(23)25/h1-22H
InChIKeyXANROOLBOCXPMP-UHFFFAOYSA-N
XLogP11.11
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.69
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-(9-phenyl-8-pyren-4-ylcarbazol-2-yl)pyrido[2,3-b]indole
CID 156577794
9-(8-pyren-2-yldibenzothiophen-3-yl)pyrido[2,3-b]indole
CID 156577772
9-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]pyrido[2,3-b]indole
CID 156577666
9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-6-(6-pyrido[2,3-b]indol-9-ylpyrido[2,3-b]indol-9-yl)pyrido[2,3-b]indole
CID 70847801
6-carbazol-9-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]pyrido[2,3-b]indole
CID 70847781
3-carbazol-9-yl-9-(6-dibenzothiophen-4-yldibenzofuran-2-yl)carbazole;9-(6-dibenzofuran-4-yldibenzofuran-2-yl)pyrido[2,3-b]indole;3,6-di(carbazol-9-yl)-9-(6-dibenzofuran-4-yldibenzofuran-2-yl)carbazole
CID 162014946
9-[4-[6-(6-pyren-1-yl-2-pyridinyl)-2-pyridinyl]phenyl]pyrido[2,3-b]indole
CID 58099084
4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
9-[6-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]pyrido[2,3-b]indole
CID 156577869
9-[9-[4-(3-dibenzothiophen-4-ylphenyl)pyrimidin-2-yl]carbazol-3-yl]pyrido[2,3-b]indole
CID 70847787
9-[3-(3-carbazol-9-ylphenyl)phenyl]-20-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 139575247
3-dibenzothiophen-4-yl-9-(3-pyren-1-ylphenyl)carbazole
CID 87156414

Frequently Asked Questions

What is the IUPAC name of 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
The IUPAC name of 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole (CID 169276093) is 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole.
What is the SMILES notation for 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
The canonical SMILES for 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole is c1cc2ccc3cccc4c(-c5cccc6c5sc5cc(-n7c8ccccc8c8cccnc87)ccc56)cc(c1)c2c34.
What is the InChIKey of 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
The InChIKey is XANROOLBOCXPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2S/c1-2-15-34-27(10-1)32-14-6-20-40-39(32)41(34)26-18-19-28-30-12-5-13-31(38(30)42-35(28)22-26)33-21-25-9-3-7-23-16-17-24-8-4-11-29(33)37(24)36(23)25/h1-22H.
What are the key properties of 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole?
9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole has a molecular weight of 550.69 g/mol, XLogP of 11.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-pyren-4-yldibenzothiophen-3-yl)pyrido[2,3-b]indole is sourced from PubChem (CID 169276093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).